Detailed information for compound 1006412

Basic information

Technical information
  • TDR Targets ID: 1006412
  • Name: (E)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium -2-yl)-3-phenylprop-2-en-1-one
  • MW: 306.315 | Formula: C18H14N2O3
  • H donors: 0 H acceptors: 3 LogP: 1.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1[n+]([O-])c2ccccc2[n+](c1C)[O-])/C=C/c1ccccc1
  • InChi: 1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3/b12-11+
  • InChiKey: IOKWXGMNRWVQHX-VAWYXSNFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-1-(3-methyl-4-oxido-1-oxo-quinoxalin-1-ium-2-yl)-3-phenyl-prop-2-en-1-one
  • (E)-1-(3-methyl-4-oxido-1-oxo-2-quinoxalin-1-iumyl)-3-phenylprop-2-en-1-one
  • (E)-1-(1-keto-3-methyl-4-oxido-quinoxalin-1-ium-2-yl)-3-phenyl-prop-2-en-1-one
  • NSC621477

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mucolipin 3 0.0069 0.5 0.5
Schistosoma mansoni mucolipin 0.0069 0.5 0.5
Echinococcus granulosus mucolipin 3 0.0069 0.5 0.5
Loa Loa (eye worm) mucolipin 1 0.0069 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 4.1 uM Cytotoxicity against human HL60 cells after 48 hrs ChEMBL. 19427790
CC50 (functional) = 8.4 uM Cytotoxicity against human HSC2 cells after 48 hrs ChEMBL. 19427790
CC50 (functional) = 9.6 uM Cytotoxicity against human HSC4 cells after 48 hrs ChEMBL. 19427790
CC50 (functional) = 9.7 uM Cytotoxicity against human HSC3 cells after 48 hrs ChEMBL. 19427790
GI (functional) = 42 % Growth inhibition of human CEM cells at 10 uM after 3 days relative to melphalan ChEMBL. 19427790
GI50 (functional) -4.937 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.86 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.858 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.811 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.806 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.803 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.751 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.751 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.699 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 3.88 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by microplate alamar blue assay ChEMBL. 20705367
IC50 (functional) = 5.8 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 incubated for 7 days by BacTiter-Glo cell viability assay ChEMBL. 27025343
IC50 (functional) = 5.92 uM Growth inhibition of human CEM cells after 3 days ChEMBL. 19427790
IC90 (functional) = 6.12 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by microplate alamar blue assay ChEMBL. 20705367
IC90 (functional) = 11.5 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 incubated for 7 days by BacTiter-Glo cell viability assay ChEMBL. 27025343
MIC (functional) = 12.5 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 incubated for 7 days by BacTiter-Glo cell viability assay ChEMBL. 27025343

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19427790
Mycobacterium tuberculosis 20705367

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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